VPTHamiltonianOptions

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Provides a helper to keep track of the levers available for setting up the Hamiltonian

Methods and Properties

 

__init__(self, mode_selection=None, mode_transformation=None, local_mode_couplings=None, local_mode_coupling_order=None, full_surface_mode_selection=None, include_potential=None, include_gmatrix=None, include_coriolis_coupling=None, include_pseudopotential=None, include_only_mode_couplings=None, potential_terms=None, kinetic_terms=None, coriolis_terms=None, pseudopotential_terms=None, include_dipole=None, dipole_terms=None, dipole_derivatives=None, undimensionalize_normal_modes=None, use_numerical_jacobians=None, eckart_embed_derivatives=None, eckart_embed_planar_ref_tolerance=None, strip_dummy_atoms=None, strip_embedding_coordinates=None, mixed_derivative_handling_mode=None, mixed_derivative_warning_threshold=None, mixed_derivative_handle_zeros=None, rephase_modes=None, backpropagate_internals=None, direct_propagate_cartesians=None, zero_mass_term=None, internal_fd_mesh_spacing=None, internal_fd_stencil=None, cartesian_fd_mesh_spacing=None, cartesian_fd_stencil=None, cartesian_analytic_deriv_order=None, cartesian_by_internal_derivative_method=None, internal_by_cartesian_order=None, cartesian_by_internal_order=None, expansion_handling_mode=None, jacobian_warning_threshold=None, check_input_force_constants=None, hessian_tolerance=None, grad_tolerance=None, freq_tolerance=None, g_derivative_threshold=None, gmatrix_tolerance=None, use_internal_modes=None, use_cartesian_kinetic_energy=None, operator_coefficient_threshold=None, imaginary_frequency_handling_mode=None):

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  • mode_selection: Iterable[int]|None

    the set of the supplied normal modes to do perturbation theory on

  • include_coriolis_coupling: bool

    whether or not to include Coriolis coupling in Cartesian normal mode calculation

  • include_pseudopotential: bool

    whether or not to include the pseudopotential/Watson term

  • potential_terms: Iterable[np.ndarray]

    explicit values for the potential terms (e.g. from analytic models), should be a list of tensors starting with the Hessian with each axis of length nmodes

  • kinetic_terms: Iterable[np.ndarray]

    explicit values for the kinetic terms (e.g. from analytic models), same format as for the potential

  • coriolis_terms: Iterable[np.ndarray]

    explicit values for the Coriolis terms

  • pseudopotential_terms: Iterable[np.ndarray]

    explicit values for the psuedopotential terms

  • undimensionalize_normal_modes: bool

    whether or not to convert normal modes into dimensional coordinates

  • use_numerical_jacobians: bool

    whether or not to use numerical differentiation when getting coordinate transformations

  • eckart_embed_derivatives: bool

    whether or not to use Eckart embedding when getting Cartesian to internal transformations (needed for proper results)

  • strip_dummy_atoms: bool

    whether or not to strip off dummy atoms when doing transformations

  • strip_embedding_coordinates: bool

    whether or not to strip off translation/rotation embedding coordinates when doing transformations

  • mixed_derivative_handling_mode: bool

    how to handle differences between numerical/analytical mixed derivatives of potential/dipole terms

  • backpropagate_internals: bool

    whether or not to do Cartesian coordinate calculations with values backpropagated from internals

  • internal_fd_mesh_spacing: float

    mesh spacing for finite difference of Cartesian coordinates with internals

  • internal_fd_stencil: int

    stencil for finite difference of Cartesian coordinates with internals

  • cartesian_fd_mesh_spacing: float

    mesh spacing for finite difference of internal coordinates with respect to Cartesians

  • cartesian_fd_stencil: int

    stencil for finite difference of internal coordinates with respect to Cartesians

  • cartesian_analytic_deriv_order: int

    order of analytic derivatives to use for derivatives of internal coordinates with respect to Cartesians (supports 0 or 1)

  • jacobian_warning_threshold: float

    the value at which to warn that the Jacobian is ill-conditions

  • check_input_force_constants: bool

    whether or not to check that the input force constants match the input frequencies

  • hessian_tolerance: float

    the deviation to allow when transforming from Cartesian to internal Hessian

  • grad_tolerance: float

    the size of the norm of the gradient above which to print a warning

  • freq_tolerance: float

    the deviation from the input frequencies to allow when transforming from Cartesians to internals

  • g_derivative_threshold: float

    the size of the norm of any G-matrix derivative above which to print a warning

  • operator_coefficient_threshold: float|None

    the minimum size of a coefficient to keep when evaluating representation terms

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